N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide

• ChemBase ID: 406458
• Molecular Formular: C25H28FN5O3
• Molecular Mass: 465.5199232
• Monoisotopic Mass: 465.217618
• SMILES: n12c(nnc1CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C25H28FN5O3/c1-17(11-18-5-6-21-22(12-18)34-16-33-21)15-30-8-7-23-28-29-24(31(23)10-9-30)14-27-25(32)19-3-2-4-20(26)13-19/h2-6,12-13,17H,7-11,14-16H2,1H3,(H,27,32)
• InChIKey: KRFSBHJGWHJIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide
• IUPAC Traditional name: N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide
• Synonyms: N-({7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168796
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32189262
• LogD (pH = 7.4): 1.4007424
• Log P: 2.6586185
• Molar Refractivity: 127.064 cm^3
• Polarizability: 47.5834 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.31
• LOG S: -4.63
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7